文献类型：期刊文献

英文题名：Metallic VS2 monolayer as an anchoring material for lithium-sulfur batteries

作者：Wang, Yusheng[1,3,4];Ma, Zhuang[3,4];Song, Nahong[2];Zhang, Tianjie[1];Zhang, Qiaoli[1];Yang, Dapeng[1];Wang, Fei[3,4]

第一作者：Wang, Yusheng

通讯作者：Wang, YS[1]

机构：[1]North China Univ Water Resources & Elect Power, Sch Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[4]Zhengzhou Univ, Sch Phys & Microelect, Zhengzhou 450001, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Sch Phys & Elect, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Sch Phys & Elect, Zhengzhou 450046, Henan, Peoples R China.

年份：2020

卷号：741

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000512281100016)】；

基金：The work was support by the National Natural Science Foundation of China (Grant No. 11404112), Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077).

语种：英文

外文关键词：Lithium-sulfur batteries; Host; VS2; Adsorption

摘要：In the current study, we offer our first-principles calculations on monolayer VS2 as hosting material of cathode for Li-S battery. The results show that the Li2Sn molecules are captured by VS2 with an appropriate adsorption energy ranging from 1.13 eV to 4.44 eV, indicating that VS2 can trap LiPSs stably and effectively through van der Waals and charge transfer mechanisms, which could suppress the shuttle effect. The diffusion of Li atom on VS2 shows a small barrier energy of 0.25 eV. Therefore, VS2 might be a promising anchoring material for Li-S batteries.